| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.376 |
| Heat of formation [eV/atom] | -0.301 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 72 |
| Layer group | p-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Se2Ta2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 14.100 |
| Thickness [Å] | 3.837 |
| Se2Ta2 (2SeTa-3) | |
|---|---|
| Heat of formation [eV/atom] | -0.30 |
| Energy above convex hull [eV/atom] | 0.38 |
| Monolayers from C2DB | |
|---|---|
| TaSe2 (1TaSe2-1) | -0.84 eV/atom |
| TaSe2 (1TaSe2-2) | -0.81 eV/atom |
| Ta4Se6 (2Ta2Se3-1) | -0.79 eV/atom |
| Ta7Se12 (1Ta7Se12-1) | -0.77 eV/atom |
| Ta4Se12 (4TaSe3-1) | -0.68 eV/atom |
| Ta8Se12 (4Ta2Se3-1) | -0.66 eV/atom |
| Ta2Se6 (2TaSe3-1) | -0.63 eV/atom |
| Ta9Se12 (3Ta3Se4-1) | -0.56 eV/atom |
| Se2Ta4 (2SeTa2-1) | -0.49 eV/atom |
| Se2Ta2 (2SeTa-1) | -0.38 eV/atom |
| TaSe2 (1TaSe2-3) | -0.37 eV/atom |
| Se2Ta2 (2SeTa-2) | -0.34 eV/atom |
| Se2Ta2, (2SeTa-3) | -0.30 eV/atom |
| Se2Ta2 (2SeTa-4) | -0.13 eV/atom |
| Se2Ta2 (2SeTa-5) | -0.12 eV/atom |
| Se2 (2Se-1) | 0.21 eV/atom |
| Se2 (2Se-2) | 0.29 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 75.05 | 75.69 | 0.01 |
| yy | 75.64 | 75.17 | 0.02 |
| xy | -0.00 | -0.00 | -0.99 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -0.99 N/m |
| Eigenvalue 1 | -0.56 N/m |
| Eigenvalue 2 | 150.78 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -3.786 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Se | -0.89 |
| 1 | Se | -0.89 |
| 2 | Ta | 0.89 |
| 3 | Ta | 0.89 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 9.434 |
| Interband polarizability (y) [Å] | 9.501 |
| Interband polarizability (z) [Å] | 0.420 |
| Plasma frequency (x) [eV Å0.5] | 5.559 |
| Plasma frequency (y) [eV Å0.5] | 5.604 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 94.8 | 2 |
| Mode 3 | 187.6 | 1 |
| Mode 4 | 205.4 | 2 |
| Mode 5 | 215.5 | 1 |
| Mode 6 | 235. | 1 |
| Mode 7 | 242.1 | 2 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2SeTa-3 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Se2Ta2 |
| Reduced formula | SeTa |
| Stoichiometry | AB |
| Unit cell area [Å2] | 14.100 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/SeTa/Se2Ta2-a09ba42284b7 |
| Old uid | Se2Ta2-a09ba42284b7 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 72 |
| Layer group | p-3m1 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 3.837 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 4.197 |
| Fermi level wrt. vacuum (PBE) [eV] | -3.786 |
| minhessianeig | -0.000 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 9.434 |
| Interband polarizability (y) [Å] | 9.501 |
| Interband polarizability (z) [Å] | 0.420 |
| Plasma frequency (x) [eV Å0.5] | 5.559 |
| Plasma frequency (y) [eV Å0.5] | 5.604 |
| Energy [eV] | -27.802 |
| Magnetic | No |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
| Energy above convex hull [eV/atom] | 0.376 |
| Heat of formation [eV/atom] | -0.301 |
